Crystallography Open Database

Information card for entry 1517695

Preview

Coordinates	1517695.cif

Structure parameters

Chemical name	Ethyl 2-(3-(2-(bis(ethylthio)methylidene)hydrazono)methylbutylidene) hydrazinecarbodithioato-nickel(II)
Formula	C13 H22 N4 Ni S4
Calculated formula	C13 H22 N4 Ni S4
SMILES	CCSC1=NN2[Ni]3([N](=C(C=C2C)C)N=C(SCC)S3)[S]1CC
Title of publication	Ring to open-chain transformation induced by selective metal coordination in a new dithiocarbazate ligand
Authors of publication	Roberto Centore; Reza Takjoo; Amedeo Capobianco; Andrea Peluso
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	29 - 33
a	9.226 ± 0.001 Å
b	10.887 ± 0.0009 Å
c	10.889 ± 0.0012 Å
α	101.86 ± 0.008°
β	103.053 ± 0.008°
γ	112.758 ± 0.007°
Cell volume	928.83 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517695.cif
123751	2014-09-12	cif/ Adding structures of 1517695 via cif-deposit CGI script.	1517695.cif